# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f127bcf-751d-47c0-97ef-fac7b6b8dd12/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SrLi4Ca(SiO4)2 / Pbcm (57) / materials id 555089](https://mdr.nims.go.jp/datasets/291be06e-3545-4b84-85a8-3eda4fcb40d4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.965508100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896615450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.003729000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.557337030000000, 0.268877440000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.442662970000000, 0.731122560000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.557337030000000, 0.231122560000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.442662970000000, 0.768877440000000, 0.250000000000000 ] mass: 87.620000 - symbol: Li # 5 coordinates: [ 0.018711990000000, 0.223840080000000, 0.872315520000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.460123220000000, 0.995746900000000, 0.627515340000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.539876780000000, 0.004253100000000, 0.127515340000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.981288010000000, 0.723840080000000, 0.872315520000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.539876780000000, 0.004253100000000, 0.372484660000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.018711990000000, 0.276159920000000, 0.127684480000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.460123220000000, 0.504253100000000, 0.372484660000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.460123220000000, 0.995746900000000, 0.872484660000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.018711990000000, 0.223840080000000, 0.627684480000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.460123220000000, 0.504253100000000, 0.127515340000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.981288010000000, 0.723840080000000, 0.627684480000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.539876780000000, 0.495746900000000, 0.872484660000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.018711990000000, 0.276159920000000, 0.372315520000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.981288010000000, 0.776159920000000, 0.372315520000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.981288010000000, 0.776159920000000, 0.127684480000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.539876780000000, 0.495746900000000, 0.627515340000000 ] mass: 6.941000 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Si # 25 coordinates: [ 0.975242060000000, 0.975451880000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.024757940000000, 0.475451880000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.975242060000000, 0.524548120000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.024757940000000, 0.024548120000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.480307180000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.519692820000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.480307180000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.519692820000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: O # 33 coordinates: [ 0.165503060000000, 0.545935950000000, 0.654688480000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.082200460000000, 0.310657730000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.714623910000000, 0.335140360000000, 0.574195530000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.714623910000000, 0.164859640000000, 0.074195530000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.834496940000000, 0.045935950000000, 0.654688480000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.834496940000000, 0.454064050000000, 0.345311520000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.165503060000000, 0.954064050000000, 0.154688480000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.285376090000000, 0.835140360000000, 0.574195530000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.678188150000000, 0.648844100000000, 0.561065310000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.301885190000000, 0.500433460000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.301885190000000, 0.999566540000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.321811850000000, 0.148844100000000, 0.561065310000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.678188150000000, 0.851155900000000, 0.061065310000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.165503060000000, 0.545935950000000, 0.845311520000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.082200460000000, 0.189342270000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.165503060000000, 0.954064050000000, 0.345311520000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.678188150000000, 0.851155900000000, 0.438934690000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.698114810000000, 0.499566540000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.321811850000000, 0.351155900000000, 0.061065310000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.321811850000000, 0.148844100000000, 0.938934690000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.698114810000000, 0.000433460000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.678188150000000, 0.648844100000000, 0.938934690000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.714623910000000, 0.164859640000000, 0.425804470000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.285376090000000, 0.835140360000000, 0.925804470000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.834496940000000, 0.045935950000000, 0.845311520000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.834496940000000, 0.454064050000000, 0.154688480000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.917799540000000, 0.689342270000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.714623910000000, 0.335140360000000, 0.925804470000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.917799540000000, 0.810657730000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.285376090000000, 0.664859640000000, 0.425804470000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.285376090000000, 0.664859640000000, 0.074195530000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.321811850000000, 0.351155900000000, 0.438934690000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.201389259640922, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101044645520707, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071409550984598 ] # c*unit_cell: lattice: - [ 4.965508100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896615450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.003729000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.557337030000000, 0.268877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.442662970000000, 0.731122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.557337030000000, 0.231122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.442662970000000, 0.768877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.018711990000000, 0.223840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.460123220000000, 0.995746900000000, 0.627515340000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.539876780000000, 0.004253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.981288010000000, 0.723840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.539876780000000, 0.004253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.018711990000000, 0.276159920000000, 0.127684480000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.460123220000000, 0.504253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.460123220000000, 0.995746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.018711990000000, 0.223840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.460123220000000, 0.504253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.981288010000000, 0.723840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.539876780000000, 0.495746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.018711990000000, 0.276159920000000, 0.372315520000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.981288010000000, 0.776159920000000, 0.372315520000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.981288010000000, 0.776159920000000, 0.127684480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.539876780000000, 0.495746900000000, 0.627515340000000 ] mass: 6.941000 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.975242060000000, 0.975451880000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.024757940000000, 0.475451880000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.975242060000000, 0.524548120000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.024757940000000, 0.024548120000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.480307180000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.519692820000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.480307180000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.519692820000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.165503060000000, 0.545935950000000, 0.654688480000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.082200460000000, 0.310657730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.714623910000000, 0.335140360000000, 0.574195530000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.714623910000000, 0.164859640000000, 0.074195530000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.834496940000000, 0.045935950000000, 0.654688480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.834496940000000, 0.454064050000000, 0.345311520000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.165503060000000, 0.954064050000000, 0.154688480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.285376090000000, 0.835140360000000, 0.574195530000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.678188150000000, 0.648844100000000, 0.561065310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.301885190000000, 0.500433460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.301885190000000, 0.999566540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.321811850000000, 0.148844100000000, 0.561065310000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.678188150000000, 0.851155900000000, 0.061065310000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.165503060000000, 0.545935950000000, 0.845311520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.082200460000000, 0.189342270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.165503060000000, 0.954064050000000, 0.345311520000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.678188150000000, 0.851155900000000, 0.438934690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.698114810000000, 0.499566540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.321811850000000, 0.351155900000000, 0.061065310000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.321811850000000, 0.148844100000000, 0.938934690000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.698114810000000, 0.000433460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.678188150000000, 0.648844100000000, 0.938934690000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.714623910000000, 0.164859640000000, 0.425804470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.285376090000000, 0.835140360000000, 0.925804470000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.834496940000000, 0.045935950000000, 0.845311520000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.834496940000000, 0.454064050000000, 0.154688480000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.917799540000000, 0.689342270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.714623910000000, 0.335140360000000, 0.925804470000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.917799540000000, 0.810657730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.285376090000000, 0.664859640000000, 0.425804470000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.285376090000000, 0.664859640000000, 0.074195530000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.321811850000000, 0.351155900000000, 0.438934690000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 9.931016200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896615450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.003729000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.278668515000000, 0.268877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.778668515000000, 0.268877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.221331485000000, 0.731122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.721331485000000, 0.731122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.278668515000000, 0.231122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.778668515000000, 0.231122560000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.221331485000000, 0.768877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.721331485000000, 0.768877440000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.009355995000000, 0.223840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.509355995000000, 0.223840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.230061610000000, 0.995746900000000, 0.627515340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.730061610000000, 0.995746900000000, 0.627515340000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.269938390000000, 0.004253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.769938390000000, 0.004253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.490644005000000, 0.723840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.990644005000000, 0.723840080000000, 0.872315520000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.269938390000000, 0.004253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.769938390000000, 0.004253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.009355995000000, 0.276159920000000, 0.127684480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.509355995000000, 0.276159920000000, 0.127684480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.230061610000000, 0.504253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.730061610000000, 0.504253100000000, 0.372484660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.230061610000000, 0.995746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.730061610000000, 0.995746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.009355995000000, 0.223840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.509355995000000, 0.223840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.230061610000000, 0.504253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.730061610000000, 0.504253100000000, 0.127515340000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.490644005000000, 0.723840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.990644005000000, 0.723840080000000, 0.627684480000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.269938390000000, 0.495746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.769938390000000, 0.495746900000000, 0.872484660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.009355995000000, 0.276159920000000, 0.372315520000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.509355995000000, 0.276159920000000, 0.372315520000000 ] mass: 6.941000 reduced_to: 33 - 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